3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate

C14H17F3N2O4 — CID 11823826

IUPAC3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCN(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H16N2O2.C2HF3O2/c13-9-4-10-14(16)12(15)8-7-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-8,16H,4,9-10,13H2;(H,6,7)/b8-7+;
InChIKeyHNCYOQLIUBPHJF-USRGLUTNSA-N
MW334.29 g/mol
LogP-0.15
Rot. Bonds5

About 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate

3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate (PubChem CID 11823826) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate
PubChem CID11823826
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCN(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H16N2O2.C2HF3O2/c13-9-4-10-14(16)12(15)8-7-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-8,16H,4,9-10,13H2;(H,6,7)/b8-7+;
InChIKeyHNCYOQLIUBPHJF-USRGLUTNSA-N
XLogP-0.15
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
CID 134820164
2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
CID 10952113
2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 134820412
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
(E)-N-(2,2-dimethylpropyl)-3-phenyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531150
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
N-[ethyl(hydroxy)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54222824
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 82325965

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate (CID 11823826) is 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCCN(O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is HNCYOQLIUBPHJF-USRGLUTNSA-N. The full InChI is InChI=1S/C12H16N2O2.C2HF3O2/c13-9-4-10-14(16)12(15)8-7-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-8,16H,4,9-10,13H2;(H,6,7)/b8-7+;.
What are the key properties of 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate?
3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 334.29 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11823826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).